ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate

C62H82Br2N12O10S2Si2 — CID 157243898

IUPACethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C37H55BrN6O6SSi2.C25H27BrN6O4S/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30;1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h10-14,23-25,28H,9,15-22,26-27H2,1-8H3;4-8,13-16H,3,9-12,27H2,1-2H3
InChIKeyAVNKDDSKXMSLGB-UHFFFAOYSA-N
MW1435.53 g/mol
LogP11.71
Rot. Bonds23

About ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate

ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (PubChem CID 157243898) has the molecular formula C62H82Br2N12O10S2Si2 and a molecular weight of 1435.53 g/mol. Its IUPAC name is ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
PubChem CID157243898
Molecular FormulaC62H82Br2N12O10S2Si2
Molecular Weight1435.53 g/mol
Exact Mass1432.36
IUPAC Nameethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C37H55BrN6O6SSi2.C25H27BrN6O4S/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30;1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h10-14,23-25,28H,9,15-22,26-27H2,1-8H3;4-8,13-16H,3,9-12,27H2,1-2H3
InChIKeyAVNKDDSKXMSLGB-UHFFFAOYSA-N
XLogP11.71
TPSA264.62 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.53
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate with MolForge

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Related Compounds

Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579588
Ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
CID 66583416
Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-cyclohexa-1,5-dien-1-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
CID 66583735
Methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfanylcyclohexane-1-carboxylate
CID 66583840
4-[7-Amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylic acid
CID 66584458
Ethyl 2-(4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl)acetate
CID 66733557
Ethyl 4-((7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)methyl)cyclohexanecarboxylate
CID 69929544
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
CID 70218181
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
CID 88579936
Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate
CID 89611900
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157054372
4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 157127644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate (CID 157243898) is ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCOC(=O)C1(S(C)(=O)=O)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
The InChIKey is AVNKDDSKXMSLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55BrN6O6SSi2.C25H27BrN6O4S/c1-9-50-36(45)37(51(2,46)47)17-15-28(16-18-37)33-32(38)35(42(26-48-19-21-52(3,4)5)27-49-20-22-53(6,7)8)44-34(41-33)31(24-40-44)29-23-39-43(25-29)30-13-11-10-12-14-30;1-3-36-24(33)25(37(2,34)35)11-9-16(10-12-25)21-20(26)22(27)32-23(30-21)19(14-29-32)17-13-28-31(15-17)18-7-5-4-6-8-18/h10-14,23-25,28H,9,15-22,26-27H2,1-8H3;4-8,13-16H,3,9-12,27H2,1-2H3.
What are the key properties of ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate?
ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate has a molecular weight of 1435.53 g/mol, XLogP of 11.71, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylsulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 157243898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).